2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline

C11H7Br2ClFNS — CID 107610481

IUPAC2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline
SMILESFc1cc(Cl)c(NCc2sccc2Br)c(Br)c1
InChIInChI=1S/C11H7Br2ClFNS/c12-7-1-2-17-10(7)5-16-11-8(13)3-6(15)4-9(11)14/h1-4,16H,5H2
InChIKeyLJTNEYIMODVVPH-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.68
Rot. Bonds3

About 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline

2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline (PubChem CID 107610481) has the molecular formula C11H7Br2ClFNS and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline
PubChem CID107610481
Molecular FormulaC11H7Br2ClFNS
Molecular Weight399.51 g/mol
Exact Mass396.83
IUPAC Name2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline
SMILESFc1cc(Cl)c(NCc2sccc2Br)c(Br)c1
InChIInChI=1S/C11H7Br2ClFNS/c12-7-1-2-17-10(7)5-16-11-8(13)3-6(15)4-9(11)14/h1-4,16H,5H2
InChIKeyLJTNEYIMODVVPH-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(3-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline
CID 112749366
2-bromo-6-chloro-N-[(3,5-difluorophenyl)methyl]-4-fluoroaniline
CID 107610048
N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473307
2-bromo-6-chloro-N-[(2,4-difluorophenyl)methyl]-4-fluoroaniline
CID 107610595
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline
CID 63487816
2-bromo-6-chloro-4-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]aniline
CID 107610739
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107610737
2-bromo-6-chloro-N-[(2-chloro-4-nitrophenyl)methyl]-4-fluoroaniline
CID 107611307
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
CID 107610553
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline (CID 107610481) is 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline is Fc1cc(Cl)c(NCc2sccc2Br)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline?
The InChIKey is LJTNEYIMODVVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2ClFNS/c12-7-1-2-17-10(7)5-16-11-8(13)3-6(15)4-9(11)14/h1-4,16H,5H2.
What are the key properties of 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline?
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline has a molecular weight of 399.51 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline is sourced from PubChem (CID 107610481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).